Molecular simulation of gas adsorption in realistic models of silica nanopores

Benoit Coasne; Francisco R. Hung; Flor R. Siperstein; Keith E. Gubbins

doi:10.3166/acsm.30.375-383

Molecular simulation of gas adsorption in realistic models of silica nanopores

Benoit Coasne, Francisco R. Hung, Flor R. Siperstein, Keith E. Gubbins

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Abstract

This paper presents a molecular simulation study of Xe adsorption at 195 K in two atomistic models of silica MCM-41 pores. Model A consists of a regular cylindrical pore having a constant section. Model B has an important surface disorder that reproduces the morphological features of an on-lattice simulation mimicking the synthesis process of MCM-41 pores. The adsorption isotherm for model A exhibits a large hysteresis loop that is typical of capillary condensation in regular nanopores. In contrast, the adsorption/desorption process for model B is a quasi-continuous and quasi-reversible mechanism. Due to the important surface roughness for model B, the isosteric heat of adsorption for this sample is much larger than that for the regular cylindrical pore. Where possible, comparison with experimental data is made. © Lavoisier, Paris.

Original language	English
Pages (from-to)	375-383
Number of pages	8
Journal	Annales de Chimie. Science des Materiaux
Volume	30
Issue number	4
DOIs	https://doi.org/10.3166/acsm.30.375-383
Publication status	Published - Jul 2005

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title = "Molecular simulation of gas adsorption in realistic models of silica nanopores",

abstract = "This paper presents a molecular simulation study of Xe adsorption at 195 K in two atomistic models of silica MCM-41 pores. Model A consists of a regular cylindrical pore having a constant section. Model B has an important surface disorder that reproduces the morphological features of an on-lattice simulation mimicking the synthesis process of MCM-41 pores. The adsorption isotherm for model A exhibits a large hysteresis loop that is typical of capillary condensation in regular nanopores. In contrast, the adsorption/desorption process for model B is a quasi-continuous and quasi-reversible mechanism. Due to the important surface roughness for model B, the isosteric heat of adsorption for this sample is much larger than that for the regular cylindrical pore. Where possible, comparison with experimental data is made. {\textcopyright} Lavoisier, Paris.",

author = "Benoit Coasne and Hung, {Francisco R.} and Siperstein, {Flor R.} and Gubbins, {Keith E.}",

year = "2005",

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doi = "10.3166/acsm.30.375-383",

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TY - JOUR

T1 - Molecular simulation of gas adsorption in realistic models of silica nanopores

AU - Coasne, Benoit

AU - Hung, Francisco R.

AU - Siperstein, Flor R.

AU - Gubbins, Keith E.

PY - 2005/7

Y1 - 2005/7

N2 - This paper presents a molecular simulation study of Xe adsorption at 195 K in two atomistic models of silica MCM-41 pores. Model A consists of a regular cylindrical pore having a constant section. Model B has an important surface disorder that reproduces the morphological features of an on-lattice simulation mimicking the synthesis process of MCM-41 pores. The adsorption isotherm for model A exhibits a large hysteresis loop that is typical of capillary condensation in regular nanopores. In contrast, the adsorption/desorption process for model B is a quasi-continuous and quasi-reversible mechanism. Due to the important surface roughness for model B, the isosteric heat of adsorption for this sample is much larger than that for the regular cylindrical pore. Where possible, comparison with experimental data is made. © Lavoisier, Paris.

AB - This paper presents a molecular simulation study of Xe adsorption at 195 K in two atomistic models of silica MCM-41 pores. Model A consists of a regular cylindrical pore having a constant section. Model B has an important surface disorder that reproduces the morphological features of an on-lattice simulation mimicking the synthesis process of MCM-41 pores. The adsorption isotherm for model A exhibits a large hysteresis loop that is typical of capillary condensation in regular nanopores. In contrast, the adsorption/desorption process for model B is a quasi-continuous and quasi-reversible mechanism. Due to the important surface roughness for model B, the isosteric heat of adsorption for this sample is much larger than that for the regular cylindrical pore. Where possible, comparison with experimental data is made. © Lavoisier, Paris.

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DO - 10.3166/acsm.30.375-383

M3 - Article

SN - 1958-5934

VL - 30

SP - 375

EP - 383

JO - Annales de Chimie. Science des Materiaux

JF - Annales de Chimie. Science des Materiaux

IS - 4

ER -

Molecular simulation of gas adsorption in realistic models of silica nanopores

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